MMsINC Database Search


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MMsINC code: MMs00718243

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1c2c(ccc(OCC)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C15H18O3/c1-3-5-6-11-9-15(16)18-14-10-12(17-4-2)7-8-13(11)14/h7-10H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9242 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -5.02465	SlogP: 3.5779	Reactive groups: 0

Topological Properties
Globularity: 0.0481427	Sterimol/B1: 2.2092	Sterimol/B2: 2.22753	Sterimol/B3: 4.02754
Sterimol/B4: 8.83081	Sterimol/L: 14.5382

Surface and Volume Properties
Accessible surface: 500.947	Positive charged surface: 328.733	Negative charged surface: 172.215	Volume: 252.5
Hydrophobic surface: 379.193	Hydrophilic surface: 121.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.